Chemical Properties of (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene (CAS 20194-50-7)

InChI

InChI=1S/C30H52O/c1-8-22(20(2)3)10-9-21(4)26-13-14-27-25-12-11-23-19-24(31-7)15-17-29(23,5)28(25)16-18-30(26,27)6/h11,20-22,24-28H,8-10,12-19H2,1-7H3

InChI Key

LOUBEXGURAKLSL-UHFFFAOYSA-N

Formula

C30H52O

SMILES

CCC(CCC(C)C1CCC2C3CC=C4CC(OC)CCC4(C)C3CCC12C)C(C)C

Molecular Weight¹

428.73

CAS

20194-50-7

• ω : Acentric Factor.
• C_p,gas : Ideal gas heat capacity (J/mol×K).
• Δ_fG° : Standard Gibbs free energy of formation (kJ/mol).
• Δ_fH°_gas : Enthalpy of formation at standard conditions (kJ/mol).
• Δ_fusH° : Enthalpy of fusion at standard conditions (kJ/mol).
• Δ_vapH° : Enthalpy of vaporization at standard conditions (kJ/mol).
• IE : Ionization energy (eV).
• log₁₀WS : Log10 of Water solubility in mol/l.
• logP_oct/wat : Octanol/Water partition coefficient.
• McVol : McGowan's characteristic volume (ml/mol).
• P_c : Critical Pressure (kPa).
• I_np : Non-polar retention indices.
• T_boil : Normal Boiling Point Temperature (K).
• T_c : Critical Temperature (K).
• T_fus : Normal melting (fusion) point (K).
• V_c : Critical Volume (m³/kmol).
• ¹: Molecular weight from the IUPAC atomic weights tables.

Physical Properties

Property	Value	Unit	Source
ω	0.6073		Relay (... Calculated Property
ΔfG°	258.12	kJ/mol	Joback Calculated Property
ΔfH°gas	-476.48	kJ/mol	Relay (... Calculated Property
ΔfusH°	37.56	kJ/mol	Joback Calculated Property
ΔvapH°	126.71	kJ/mol	Relay (... Calculated Property
IE	8.28	eV	Relay (... Calculated Property
log10WS	-8.06		Relay (... Calculated Property
logPoct/wat	8.679		Crippen Calculated Property
McVol	391.690	ml/mol	McGowan Calculated Property
Pc	848.01	kPa	Joback Calculated Property
Inp	[3276.90; 3276.90]
Inp	3276.90		NIST
Inp	3276.90		NIST
Tboil	689.33	K	Relay (... Calculated Property
Tc	952.78	K	Relay (... Calculated Property
Tfus	372.84	K	Relay (... Calculated Property
Vc	1.389	m3/kmol	Relay (... Calculated Property

Temperature Dependent Properties

Property	Value	Unit	Temperature (K)	Source
Cp,gas	[1467.42; 1673.61]	J/mol×K	[945.82; 1169.34]
Cp,gas	1467.42	J/mol×K	945.82	Joback Calculated Property
Cp,gas	1500.33	J/mol×K	983.07	Joback Calculated Property
Cp,gas	1533.39	J/mol×K	1020.33	Joback Calculated Property
Cp,gas	1566.94	J/mol×K	1057.58	Joback Calculated Property
Cp,gas	1601.27	J/mol×K	1094.83	Joback Calculated Property
Cp,gas	1636.72	J/mol×K	1132.09	Joback Calculated Property
Cp,gas	1673.61	J/mol×K	1169.34	Joback Calculated Property

Similar Compounds

Find more compounds similar to (3S,8S,9S,10R,13R,14S,17R)-17-((2R,5R)-5-Ethyl-6-methylheptan-2-yl)-3-methoxy-10,13-dimethyl-2,3,4,7,8,9,10,11,12,13,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene.

Sources

• Cheméo Relay (1.0)
• Crippen Method
• Crippen Method
• Joback Method
• McGowan Method
• NIST Webbook

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